metabolite

Showing entry for Myrtenol

Identification

PhytoHub ID
PHUB001027
Name
Myrtenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
InChI Key
RXBQNMWIQKOSCS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
SMILES
CC1(C)C2CC1C(CO)=CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.67e+00 g/l
LogS (ALOGPS)
-1.96
LogP (ALOGPS)
2.71
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
46.497
Polarizability
18.104555949368933
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.8813307803677821
pKa (strongest acidic)
17.097551942460488
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Pinene-alphaTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid", "Primary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e58974412017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e58974412018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl0-4900000000-2a40c738c2cc38cfabe62017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f32017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0a4l-6900000000-45118a8a1453a34efaa02020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-000l-6900000000-2388ded10ed4fe162f172020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-000l-7900000000-f25d08f01343ba8199fc2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-052o-9700000000-74b0d6ac5ad420d295e02020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-002f-9400000000-27018c27781be829c0c52020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-002f-9100000000-cea337923c612cb45cdb2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-002f-9100000000-2f54eeadc35cefcad3e72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-004l-9000000000-c11561c22c7218c5a3922020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-004l-9000000000-1a7c71bdaa1376efa2672020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-004l-9000000000-4f93863efc5df013bee22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-004l-9000000000-74ea30a94427b7905ca72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-004i-9000000000-a8e29b8db60192c5941b2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-004i-9000000000-7f717084770a8edad49f2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-004i-9000000000-69dc355d3b7795577c812020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-004i-9000000000-79aedb58000fc28b7f472020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0ufu-9000000000-58bd3fd0a23ba1eea3312020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-0900000000-e2cf784bd792841300532020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-1d60dfabe2c8efd018292020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000i-1900000000-30e6182e23ce5b6954a02020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-b19ea4150917a6bafd942015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-aec595a21a1484e269cb2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-a4ed5627231523db689b2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3c298e096851b5f5f3c62015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-431fc5e7bd81c6899b0d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-13dd05855689717c22262015-04-25View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Pinene-alphaMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Pinene-alphaNutmegHerbs and Spices PublicationsShow
Pinene-alphaOrange juiceBeverages, Non-alcoholic PublicationsShow
Pinene-alphaPepperHerbs and Spices PublicationsShow
Pinene-alphaPeppermintHerbs and Spices PublicationsShow
Pinene-alphaStar aniseHerbs and Spices PublicationsShow
Pinene-alphaSweet bayHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinene-alpha MyrtenolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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